CID 158963438

C72H40B4N4O3 — CID 158963438

IUPAC—
SMILESc1ccc(N2c3cc4oc5cc6c(cc5c4cc3B3c4ccccc4N4c5ccccc5B5c7ccccc7Oc7cc2c3c4c75)B2c3ccccc3N3c4ccccc4B4c5ccccc5Oc5cc(c2c3c54)N6c2ccccc2)cc1
InChIInChI=1S/C72H40B4N4O3/c1-3-19-41(20-4-1)77-57-37-63-43(35-51(57)75-47-25-9-15-31-55(47)79-53-29-13-7-23-45(53)73-49-27-11-17-33-61(49)81-65-39-59(77)67(75)71(79)69(65)73)44-36-52-58(38-64(44)83-63)78(42-21-5-2-6-22-42)60-40-66-70-72-68(60)76(52)48-26-10-16-32-56(48)80(72)54-30-14-8-24-46(54)74(70)50-28-12-18-34-62(50)82-66/h1-40H
InChIKeyUZFCVCWORMZRLU-UHFFFAOYSA-N
MW1052.39 g/mol
LogP9.62
Rot. Bonds2

About CID 158963438

CID 158963438 (PubChem CID 158963438) has the molecular formula C72H40B4N4O3 and a molecular weight of 1052.39 g/mol.

Molecular Properties

Compound NameCID 158963438
PubChem CID158963438
Molecular FormulaC72H40B4N4O3
Molecular Weight1052.39 g/mol
Exact Mass1052.35
IUPAC Name—
SMILESc1ccc(N2c3cc4oc5cc6c(cc5c4cc3B3c4ccccc4N4c5ccccc5B5c7ccccc7Oc7cc2c3c4c75)B2c3ccccc3N3c4ccccc4B4c5ccccc5Oc5cc(c2c3c54)N6c2ccccc2)cc1
InChIInChI=1S/C72H40B4N4O3/c1-3-19-41(20-4-1)77-57-37-63-43(35-51(57)75-47-25-9-15-31-55(47)79-53-29-13-7-23-45(53)73-49-27-11-17-33-61(49)81-65-39-59(77)67(75)71(79)69(65)73)44-36-52-58(38-64(44)83-63)78(42-21-5-2-6-22-42)60-40-66-70-72-68(60)76(52)48-26-10-16-32-56(48)80(72)54-30-14-8-24-46(54)74(70)50-28-12-18-34-62(50)82-66/h1-40H
InChIKeyUZFCVCWORMZRLU-UHFFFAOYSA-N
XLogP9.62
TPSA44.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.39
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

36,50-diphenyl-30,40,46,56-tetraoxa-12,36,50-triaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2,4(47),6,8,10,13,15,17,20(39),21,24,26,28,31,33,35(65),37,41,43,45(64),48,51(63),52,54,57,59,61-heptacosaene
CID 164757267
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
47-phenoxy-50-phenyl-30,36,40,44-tetraoxa-16,50-diaza-1,9,23-triborapentadecacyclo[43.11.1.131,35.02,43.04,41.06,39.08,37.09,34.010,15.016,33.017,22.023,32.024,29.049,57.051,56]octapentaconta-2,4(41),6(39),7,10,12,14,17,19,21,24,26,28,31(58),32,34,37,42,45,47,49(57),51,53,55-tetracosaen-5-one
CID 158673170
N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 156686450
30-dibenzofuran-4-yl-2-oxa-16,30-diaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(34),3,5,7,10,12,14,17,19,21,24,26,28,31(35),32-pentadecaene
CID 164813740
22,46,56-triphenyl-40,50-dioxa-12,16,22,46,56-pentaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2(49),3,6,8,10,13(32),14,17(65),18,20,23,25,27,30,34,36,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 157334758
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
26-phenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene;32-phenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaene;N,N,26,42-tetraphenyl-32,36-dioxa-12,26,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine;bis(N,N,32,42-tetraphenyl-26,36-dioxa-12,32,42-triaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine);26,36,42-triphenyl-32-oxa-12,26,36,42-tetraza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2,4(33),6,8,10,13,15,17,20,22,24,27(50),28,30,34,37,39,41(49),43,45,47-henicosaene;N,N,26-triphenyl-32,36,42-trioxa-12,26-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaen-39-amine;N,N,32-triphenyl-26,36,42-trioxa-12,32-diaza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27,29,31(50),33,37,39,41(49),43,45,47-henicosaen-39-amine
CID 158529994
33-N,33-N,53-N,53-N,30,46,56-heptakis-phenyl-36,40,50-trioxa-12,30,46,56-tetraza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20(39),21,24,26,28,31(65),32,34,37,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;16,22,46,50,56-pentakis-phenyl-40-oxa-12,16,22,46,50,56-hexaza-1,5,29,33-tetraboraheptadecacyclo[49.11.1.117,21.141,45.02,49.04,47.05,44.06,11.012,43.013,32.015,30.023,28.033,42.034,39.055,63.057,62.029,65]pentahexaconta-2,4(47),6,8,10,13(32),14,17,19,21(65),23,25,27,30,34,36,38,41,43,45(64),48,51,53,55(63),57,59,61-heptacosaene;33-N,33-N,53-N,53-N,46-pentakis-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene-33,53-diamine;46-phenyl-30,36,40,50,56-pentaoxa-12,46-diaza-1,5,19,23-tetraboraheptadecacyclo[49.11.1.123,31.141,45.02,49.04,47.05,44.06,11.012,43.013,18.019,42.020,39.022,37.024,29.055,63.057,62.035,65]pentahexaconta-2(49),3,6,8,10,13,15,17,20,22(37),24,26,28,31(65),32,34,38,41,43,45(64),47,51,53,55(63),57,59,61-heptacosaene
CID 158336597
15,25-difluoro-18,22,28-triphenyl-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 161044986
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438

Frequently Asked Questions

What is the IUPAC name of CID 158963438?
The IUPAC name of CID 158963438 (CID 158963438) is not available.
What is the SMILES notation for CID 158963438?
The canonical SMILES for CID 158963438 is c1ccc(N2c3cc4oc5cc6c(cc5c4cc3B3c4ccccc4N4c5ccccc5B5c7ccccc7Oc7cc2c3c4c75)B2c3ccccc3N3c4ccccc4B4c5ccccc5Oc5cc(c2c3c54)N6c2ccccc2)cc1.
What is the InChIKey of CID 158963438?
The InChIKey is UZFCVCWORMZRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40B4N4O3/c1-3-19-41(20-4-1)77-57-37-63-43(35-51(57)75-47-25-9-15-31-55(47)79-53-29-13-7-23-45(53)73-49-27-11-17-33-61(49)81-65-39-59(77)67(75)71(79)69(65)73)44-36-52-58(38-64(44)83-63)78(42-21-5-2-6-22-42)60-40-66-70-72-68(60)76(52)48-26-10-16-32-56(48)80(72)54-30-14-8-24-46(54)74(70)50-28-12-18-34-62(50)82-66/h1-40H.
What are the key properties of CID 158963438?
CID 158963438 has a molecular weight of 1052.39 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158963438 is sourced from PubChem (CID 158963438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).